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{
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{
"id": "mp-1209528",
"created_at": "2022-09-04T14:46:54.923873Z",
"structure_string": "Pd2 Pb4 F12\n1.0\n3.001791 -8.510091 0.000000\n3.001791 8.510091 0.000000\n0.000000 0.000000 5.998706\nPd Pb F\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.162006 0.837994 0.500000 Pb\n0.837994 0.162006 0.500000 Pb\n0.337994 0.662006 0.000000 Pb\n0.662006 0.337994 0.000000 Pb\n0.506832 0.006832 0.750000 F\n0.493168 0.993168 0.250000 F\n0.993168 0.493168 0.250000 F\n0.006832 0.506832 0.750000 F\n0.580952 0.749885 0.666225 F\n0.419048 0.250115 0.333775 F\n0.919048 0.750115 0.166225 F\n0.249885 0.080952 0.833775 F\n0.080952 0.249885 0.833775 F\n0.750115 0.919048 0.166225 F\n0.250115 0.419048 0.333775 F\n0.749885 0.580952 0.666225 F\n",
"nsites": 18,
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"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Pd",
"density": 6.878930331446788,
"density_atomic": 0.05873138963386082,
"volume": 306.48006308405706,
"volume_molar": 10.253700444588176,
"formula_full": "Pd2 Pb4 F12",
"formula_reduced": "PdPb2F6",
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"updated_at": "2021-11-28T01:37:48.911000Z",
"spacegroup": 64
},
{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-H-O-Si-Zn",
"density": 1.1526304818312592,
"density_atomic": 0.07491213956235893,
"volume": 1468.3868414735769,
"volume_molar": 8.038938408623352,
"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -560.74061595,
"energy_per_atom": -5.097641963181818,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -559.36661595,
"band_gap": 3.4324000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
"id": "mp-1016883",
"created_at": "2022-09-04T14:46:41.464449Z",
"structure_string": "Zr1 Zn1 O3\n1.0\n4.143062 0.000000 0.000000\n0.000000 4.143062 0.000000\n0.000000 0.000000 4.143062\nZr Zn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"Zr",
"Zn",
"O"
],
"chemical_system": "O-Zn-Zr",
"density": 4.7781155825131005,
"density_atomic": 0.07030815588088996,
"volume": 71.11550484229129,
"volume_molar": 8.565351607574796,
"formula_full": "Zr1 Zn1 O3",
"formula_reduced": "ZrZnO3",
"formula_anonymous": "ABC3",
"energy": -35.88411829,
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"energy_uncorrected": -33.82311829,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:48.916000Z",
"spacegroup": 221
},
{
"id": "mp-708964",
"created_at": "2022-09-04T14:46:58.171070Z",
"structure_string": "Al8 P8 H32 C8 N4 O32 F4\n1.0\n12.890899 0.000000 0.000000\n0.000000 8.689558 0.000000\n0.000000 3.722207 8.788170\nAl P H C N O F\n8 8 32 8 4 32 4\ndirect\n0.598425 0.090508 0.434812 Al\n0.098425 0.409492 0.565188 Al\n0.401575 0.909492 0.565188 Al\n0.901575 0.590508 0.434812 Al\n0.882653 0.319252 0.128279 Al\n0.382653 0.180748 0.871721 Al\n0.117347 0.680748 0.871721 Al\n0.617347 0.819252 0.128279 Al\n0.450453 0.018875 0.217100 P\n0.950453 0.481125 0.782900 P\n0.549547 0.981125 0.782900 P\n0.049547 0.518875 0.217100 P\n0.712561 0.454767 0.293616 P\n0.212561 0.045233 0.706384 P\n0.287439 0.545233 0.706384 P\n0.787439 0.954767 0.293616 P\n0.258219 0.410296 0.309438 H\n0.758219 0.089704 0.690562 H\n0.741781 0.589704 0.690562 H\n0.241781 0.910296 0.309438 H\n0.356901 0.272792 0.336988 H\n0.856901 0.227208 0.663012 H\n0.643099 0.727208 0.663012 H\n0.143099 0.772792 0.336988 H\n0.357755 0.591985 0.372690 H\n0.857755 0.908015 0.627310 H\n0.642245 0.408015 0.627310 H\n0.142245 0.091985 0.372690 H\n0.311526 0.437656 0.059708 H\n0.811526 0.062344 0.940292 H\n0.688474 0.562344 0.940292 H\n0.188474 0.937656 0.059708 H\n0.474407 0.510512 0.325094 H\n0.974407 0.989488 0.674906 H\n0.525593 0.489488 0.674906 H\n0.025593 0.010512 0.325094 H\n0.365558 0.610836 0.092288 H\n0.865558 0.889164 0.907712 H\n0.634442 0.389164 0.907712 H\n0.134442 0.110836 0.092288 H\n0.406814 0.391925 0.496484 H\n0.906814 0.108075 0.503516 H\n0.593186 0.608075 0.503516 H\n0.093186 0.891925 0.496484 H\n0.444322 0.432128 0.117035 H\n0.944322 0.067872 0.882965 H\n0.555678 0.567872 0.882965 H\n0.055678 0.932128 0.117035 H\n0.365962 0.474770 0.128142 C\n0.865962 0.025230 0.871858 C\n0.634038 0.525230 0.871858 C\n0.134038 0.974770 0.128142 C\n0.398211 0.479319 0.378667 C\n0.898211 0.020681 0.621333 C\n0.601789 0.520681 0.621333 C\n0.101789 0.979319 0.378667 C\n0.338029 0.398509 0.292521 N\n0.838029 0.101491 0.707479 N\n0.661971 0.601491 0.707479 N\n0.161971 0.898509 0.292521 N\n0.644159 0.304040 0.380044 O\n0.144159 0.195960 0.619956 O\n0.355841 0.695960 0.619956 O\n0.855841 0.804040 0.380044 O\n0.780236 0.496936 0.405684 O\n0.280236 0.003064 0.594316 O\n0.219764 0.503064 0.594316 O\n0.719764 0.996936 0.405684 O\n0.779460 0.424097 0.171987 O\n0.279460 0.075903 0.828013 O\n0.220540 0.575903 0.828013 O\n0.720540 0.924097 0.171987 O\n0.536950 0.127348 0.242471 O\n0.036950 0.372652 0.757529 O\n0.463050 0.872652 0.757529 O\n0.963050 0.627348 0.242471 O\n0.370083 0.961172 0.349337 O\n0.870083 0.538828 0.650663 O\n0.629917 0.038828 0.650663 O\n0.129917 0.461172 0.349337 O\n0.388030 0.120041 0.070588 O\n0.888030 0.379959 0.929412 O\n0.611970 0.879959 0.929412 O\n0.111970 0.620041 0.070588 O\n0.497986 0.864095 0.195482 O\n0.997986 0.635905 0.804518 O\n0.502014 0.135905 0.804518 O\n0.002014 0.364095 0.195482 O\n0.638866 0.602745 0.205545 O\n0.138866 0.897255 0.794455 O\n0.361134 0.397255 0.794455 O\n0.861134 0.102745 0.205545 O\n0.462348 0.130408 0.490421 F\n0.962348 0.369592 0.509579 F\n0.537652 0.869592 0.509579 F\n0.037652 0.630408 0.490421 F\n",
"nsites": 96,
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"elements": [
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"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 2.0848862155837824,
"density_atomic": 0.09751959558066947,
"volume": 984.4175360693283,
"volume_molar": 6.17531350918945,
"formula_full": "Al8 P8 H32 C8 N4 O32 F4",
"formula_reduced": "Al2P2H8C2NO8F",
"formula_anonymous": "ABC2D2E2F8G8",
"energy": -630.71805464,
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"updated_at": "2021-11-28T01:37:48.923000Z",
"spacegroup": 14
},
{
"id": "mp-1316403",
"created_at": "2022-09-04T14:47:09.002969Z",
"structure_string": "Li16 Co2 O10 F2\n1.0\n2.464762 -4.850859 0.040901\n2.487501 1.590633 4.954458\n-5.601575 -3.671627 5.430469\nLi Co O F\n16 2 10 2\ndirect\n0.338449 0.241017 0.130610 Li\n0.857457 0.727624 0.622792 Li\n0.168522 0.601496 0.062585 Li\n0.664191 0.090636 0.567841 Li\n0.676310 0.445959 0.207840 Li\n0.200697 0.936733 0.699547 Li\n0.499389 0.152285 0.879218 Li\n0.010869 0.661325 0.362202 Li\n0.518689 0.824631 0.139530 Li\n0.023895 0.316951 0.644908 Li\n0.309207 0.551400 0.786230 Li\n0.798379 0.055584 0.284352 Li\n0.840475 0.412194 0.956068 Li\n0.349270 0.913852 0.441903 Li\n0.643037 0.768438 0.873265 Li\n0.137359 0.281617 0.379131 Li\n0.990282 0.998845 0.960836 Co\n0.493851 0.499386 0.475404 Co\n0.333529 0.525008 0.248127 O\n0.854945 0.007001 0.749565 O\n0.162547 0.294842 0.942408 O\n0.670920 0.798417 0.443756 O\n0.666017 0.155284 0.086263 O\n0.194213 0.644127 0.579280 O\n0.315006 0.840226 0.901274 O\n0.797405 0.352175 0.414546 O\n0.836811 0.704440 0.055561 O\n0.335051 0.199110 0.552552 O\n0.665723 0.492533 0.775557 F\n0.147505 0.006863 0.276846 F\n",
"nsites": 30,
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"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.66236688793988,
"density_atomic": 0.1126679729838247,
"volume": 266.26910208375705,
"volume_molar": 5.345033375957315,
"formula_full": "Li16 Co2 O10 F2",
"formula_reduced": "Li8CoO5F",
"formula_anonymous": "ABC5D8",
"energy": -159.70453343,
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"updated_at": "2021-11-28T01:37:48.923000Z",
"spacegroup": 1
},
{
"id": "mp-10415",
"created_at": "2022-09-04T14:46:56.892195Z",
"structure_string": "Yb3 Ge4 Pd4\n1.0\n-2.096464 3.587088 6.958400\n2.096464 -3.587088 6.958400\n2.096464 3.587088 -6.958400\nYb Ge Pd\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.626892 0.126892 0.500000 Yb\n0.373108 0.873108 0.500000 Yb\n0.322596 0.500000 0.822596 Ge\n0.677404 0.500000 0.177404 Ge\n0.779436 0.779436 0.000000 Ge\n0.220564 0.220564 0.000000 Ge\n0.626306 0.325337 0.300969 Pd\n0.975632 0.674663 0.300969 Pd\n0.024368 0.325337 0.699031 Pd\n0.373694 0.674663 0.699031 Pd\n",
"nsites": 11,
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"elements": [
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"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Yb",
"density": 9.800400202740608,
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"volume": 209.31426256871916,
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"formula_full": "Yb3 Ge4 Pd4",
"formula_reduced": "Yb3(GePd)4",
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"energy": -52.72069196,
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"updated_at": "2021-11-28T01:37:48.925000Z",
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},
{
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{
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{
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}